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CS-W001157 4
Total: USD 88.00

4-(Cyanomethyl)benzonitrile

  • CAS No. 876-31-3

  • Cat. No. CS-W016428
  • Molecule weight142.16
  • Purity≥97%
  • MDL No.MFCD00060305

*For research and further manufacturing use only, not for direct human use.

4-(Cyanomethyl)benzonitrile|CS-W016428

Structure of 876-31-3

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General Information

  • CAS No. 876-31-3
  • Cat. No. CS-W016428
  • Purity ≥97%
  • MDL No. MFCD00060305
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₆N₂
  • Molecular Weight 142.16
  • Synonym(s) 4-Cyanophenylacetonitrile
  • SMILES N#CCC1=CC=C(C#N)C=C1

Description

4-(Cyanomethyl)benzonitrile features a para-linked nitrile group and a cyanomethyl moiety, delivering high electron deficiency and enhanced reactivity in cross-coupling transformations. This dual-nitrile architecture enables efficient incorporation into complex molecular frameworks under standard conditions.

Application

4-(Cyanomethyl)benzonitrile serves as a versatile building block in synthetic organic chemistry, enabling efficient access to functionalized aromatic scaffolds. The dual nitrile groups provide orthogonal reactivity for selective transformations, while the benzylic cyanomethyl moiety enhances stability and facilitates downstream modifications. Its bench-stable nature and compatibility with standard coupling and reduction protocols make it a practical choice for medicinal chemistry and process development workflows.

Synthesis

  • Route1
    • null|null
      121986-03-6
    • ~%
    • In-stock
      4-(Cyanomethyl)benzonitrile|CS-W016428
      876-31-3

    References

    • Tetrahedron, , vol. 52, # 25 p. 8611 - 8618
  • Route2
    • null|null
      151-50-8
    • In-stock
      4-Cyanobenzyl Bromide|CS-W001931
      17201-43-3
    • ~%
    • In-stock
      4-(Cyanomethyl)benzonitrile|CS-W016428
      876-31-3

    References

    • Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), , # 11 p. 1715 - 1720
  • Route3

    References

    • Suomen Kemistilehti B, , vol. 31, p. 161

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302+H312+H332
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P501

Quality Control

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Computational Chemistry Data

  • TPSA   47.58
  • LogP   1.62436
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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